Oct-2-enyl acetate

Details

• Internal ID: 4d4820ff-60ad-4b24-a543-ea08ea895bd6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: oct-2-enyl acetate
• SMILES (Canonical): CCCCCC=CCOC(=O)C
• SMILES (Isomeric): CCCCCC=CCOC(=O)C
• InChI: InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-12-10(2)11/h7-8H,3-6,9H2,1-2H3
• InChI Key: MBRLTLPMVMFRTJ-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈O₂
• Molecular Weight: 170.25 g/mol
• Exact Mass: 170.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.69
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 1-acetoxyoct-2-ene
• 2-Octen-1-ol, acetate
• 2-Octen-1-ol, 1-acetate
• DTXSID40862907
• MBRLTLPMVMFRTJ-UHFFFAOYSA-N
• FT-0770649

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8760	87.60%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4365	43.65%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.8240	82.40%
OATP1B3 inhibitior	+	0.8952	89.52%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7684	76.84%
P-glycoprotein inhibitior	-	0.9887	98.87%
P-glycoprotein substrate	-	0.9591	95.91%
CYP3A4 substrate	-	0.5993	59.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.9634	96.34%
CYP2C9 inhibition	-	0.9184	91.84%
CYP2C19 inhibition	-	0.9281	92.81%
CYP2D6 inhibition	-	0.9146	91.46%
CYP1A2 inhibition	+	0.5403	54.03%
CYP2C8 inhibition	-	0.9080	90.80%
CYP inhibitory promiscuity	-	0.7066	70.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6100	61.00%
Carcinogenicity (trinary)	Non-required	0.6364	63.64%
Eye corrosion	+	0.9521	95.21%
Eye irritation	+	0.9773	97.73%
Skin irritation	+	0.7901	79.01%
Skin corrosion	-	0.9932	99.32%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5141	51.41%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	+	0.9115	91.15%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.6683	66.83%
Acute Oral Toxicity (c)	III	0.8220	82.20%
Estrogen receptor binding	-	0.9120	91.20%
Androgen receptor binding	-	0.8211	82.11%
Thyroid receptor binding	-	0.8561	85.61%
Glucocorticoid receptor binding	-	0.6594	65.94%
Aromatase binding	-	0.8175	81.75%
PPAR gamma	-	0.6398	63.98%
Honey bee toxicity	-	0.9824	98.24%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7413	74.13%
Fish aquatic toxicity	+	0.9901	99.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.04%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.24%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.68%	96.95%
CHEMBL2581	P07339	Cathepsin D	91.13%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.63%	97.29%
CHEMBL230	P35354	Cyclooxygenase-2	86.35%	89.63%
CHEMBL240	Q12809	HERG	86.31%	89.76%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.90%	92.08%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.52%	97.21%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.55%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.54%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.10%	94.45%
CHEMBL1781	P11387	DNA topoisomerase I	80.30%	97.00%

Plants that contains it

• Etlingera elatior
• Musanga cecropioides
• Myrianthus serratus
• Rosa laevigata

Cross-Links

• PubChem: 102248
• LOTUS: LTS0057567
• wikiData: Q105243812